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lorisercolelorisercole
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Reorder & clean lammps easyblock
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+33
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‎easybuild/easyblocks/l/lammps.py‎

Lines changed: 33 additions & 28 deletions
Original file line numberDiff line numberDiff line change
@@ -471,34 +471,19 @@ def configure_step(self, **kwargs):
471471
# https://docs.lammps.org/Build_basics.html
472472
# https://docs.lammps.org/Build_settings.html
473473
# https://docs.lammps.org/Build_package.html
474+
# https://docs.lammps.org/Build_extras.html
474475
if self.cfg['general_packages']:
475476
for package in self.cfg['general_packages']:
476477
self.cfg.update('configopts', '-D%s%s=on' % (self.pkg_prefix, package))
477478

478479
if self.cfg['user_packages']:
479480
for package in self.cfg['user_packages']:
480481
self.cfg.update('configopts', '-D%s%s=on' % (self.pkg_user_prefix, package))
481-
482-
# Optimization settings
482+
# OPT package
483483
pkg_opt = '-D%sOPT=' % self.pkg_prefix
484484
if pkg_opt not in self.cfg['configopts']:
485485
self.cfg.update('configopts', pkg_opt + 'on')
486486

487-
# grab the architecture so we can check if we have Intel hardware (also used for Kokkos below)
488-
processor_arch, gpu_arch = self.get_kokkos_arch(cuda_cc, self.cfg['kokkos_arch'])
489-
490-
self.pkg_intel = False
491-
if processor_arch in INTEL_PACKAGE_ARCH_LIST or \
492-
(processor_arch == 'NATIVE' and self.kokkos_cpu_mapping.get(get_cpu_arch()) in INTEL_PACKAGE_ARCH_LIST):
493-
# USER-INTEL enables optimizations on Intel processors. GCC has also partial support for some of them.
494-
pkg_user_intel = '-D%sINTEL=' % self.pkg_user_prefix
495-
if pkg_user_intel not in self.cfg['configopts']:
496-
if self.toolchain.comp_family() in [toolchain.GCC, toolchain.INTELCOMP]:
497-
self.cfg.update('configopts', pkg_user_intel + 'on')
498-
self.pkg_intel = True
499-
else:
500-
self.pkg_intel = True
501-
502487
# MPI/OpenMP
503488
if self.toolchain.options.get('usempi', None):
504489
self.cfg.update('configopts', '-DBUILD_MPI=yes')
@@ -521,8 +506,23 @@ def configure_step(self, **kwargs):
521506
if '-DFFT_PACK=' not in self.cfg['configopts']:
522507
self.cfg.update('configopts', '-DFFT_PACK=array')
523508

524-
# https://lammps.sandia.gov/doc/Build_extras.html
525-
# KOKKOS
509+
# detect the CPU and GPU architecture (used for Intel and Kokkos packages belos)
510+
processor_arch, gpu_arch = self.get_kokkos_arch(cuda_cc, self.cfg['kokkos_arch'])
511+
512+
# INTEL package
513+
self.pkg_intel = False
514+
if processor_arch in INTEL_PACKAGE_ARCH_LIST or \
515+
(processor_arch == 'NATIVE' and self.kokkos_cpu_mapping.get(get_cpu_arch()) in INTEL_PACKAGE_ARCH_LIST):
516+
# USER-INTEL enables optimizations on Intel processors. GCC has also partial support for some of them.
517+
pkg_user_intel = '-D%sINTEL=' % self.pkg_user_prefix
518+
if pkg_user_intel not in self.cfg['configopts']:
519+
if self.toolchain.comp_family() in [toolchain.GCC, toolchain.INTELCOMP]:
520+
self.cfg.update('configopts', pkg_user_intel + 'on')
521+
self.pkg_intel = True
522+
else:
523+
self.pkg_intel = True
524+
525+
# KOKKOS package
526526
if self.cfg['kokkos']:
527527
print_msg("Using Kokkos package with arch: CPU - %s, GPU - %s" % (processor_arch, gpu_arch))
528528
self.cfg.update('configopts', '-D%sKOKKOS=on' % self.pkg_prefix)
@@ -562,7 +562,7 @@ def configure_step(self, **kwargs):
562562
elif get_software_root("FFTW"):
563563
self.cfg.update('configopts', '-DFFT_KOKKOS=FFTW3')
564564

565-
# CUDA only
565+
# GPU package (cannot be built with KOKKOS+CUDA)
566566
elif self.cuda:
567567
print_msg("Using GPU package (not Kokkos) with arch: CPU - %s, GPU - %s" % (processor_arch, gpu_arch))
568568
self.cfg.update('configopts', '-D%sGPU=on' % self.pkg_prefix)
@@ -573,6 +573,7 @@ def configure_step(self, **kwargs):
573573
# to lib64)
574574
self.cfg.update('configopts', '-DCMAKE_INSTALL_LIBDIR=lib')
575575

576+
# Python interface
576577
# avoid that pip (ab)uses $HOME/.cache/pip
577578
# cfr. https://pip.pypa.io/en/stable/reference/pip_install/#caching
578579
env.setvar('XDG_CACHE_HOME', tempfile.gettempdir())
@@ -613,7 +614,7 @@ def configure_step(self, **kwargs):
613614
# Testing of KOKKOS+CUDA builds does not work for version < 22Jul2025
614615
# See: https://github.com/lammps/lammps/issues/405
615616
if LooseVersion(self.cur_version) < LooseVersion(translate_lammps_version('22Jul2025')) \
616-
and self.cfg['kokkos'] and self.cuda:
617+
and self.cfg['kokkos'] and self.cuda:
617618
print_warning("Skipping tests: KOKKOS+CUDA builds have broken testing in LAMMPS < 22Jul2025.")
618619
self.cfg['runtest'] = False
619620
else:
@@ -713,6 +714,11 @@ def sanity_check_step(self, *args, **kwargs):
713714
]
714715

715716
# add accelerator-specific tests
717+
if self.pkg_intel: # INTEL package
718+
custom_commands.append(
719+
'from lammps import lammps; l=lammps(cmdargs=["-sf", "intel"]); l.file("%s")' %
720+
os.path.join(self.installdir, "examples", "msst", "in.msst")
721+
)
716722
if self.cfg['kokkos']: # KOKKOS package
717723
if self.cuda: # NOTE: requires a GPU to run
718724
custom_commands.append(
@@ -725,21 +731,20 @@ def sanity_check_step(self, *args, **kwargs):
725731
os.path.join(self.installdir, "examples", "msst", "in.msst")
726732
)
727733
elif self.cuda: # GPU package
728-
if self.cuda: # NOTE: requires a GPU to run
729-
custom_commands.append(
730-
'from lammps import lammps; l=lammps(cmdargs=["-sf", "gpu", "-pk", "gpu", "1"]); l.file("%s")' %
731-
os.path.join(self.installdir, "examples", "msst", "in.msst")
732-
)
733-
if self.pkg_intel: # INTEL package
734734
custom_commands.append(
735-
'from lammps import lammps; l=lammps(cmdargs=["-sf", "intel"]); l.file("%s")' %
735+
'from lammps import lammps; l=lammps(cmdargs=["-sf", "gpu", "-pk", "gpu", "1"]); l.file("%s")' %
736736
os.path.join(self.installdir, "examples", "msst", "in.msst")
737737
)
738738
if self.toolchain.options.get('openmp', None): # OPENMP package
739739
custom_commands.append(
740740
'from lammps import lammps; l=lammps(cmdargs=["-sf", "omp", "-pk", "omp", "2"]); l.file("%s")' %
741741
os.path.join(self.installdir, "examples", "msst", "in.msst")
742742
)
743+
# OPT package
744+
custom_commands.append(
745+
'from lammps import lammps; l=lammps(cmdargs=["-sf", "opt"]); l.file("%s")' %
746+
os.path.join(self.installdir, "examples", "msst", "in.msst")
747+
)
743748

744749
# mpirun command needs an l.finalize() in the sanity check from LAMMPS 29Sep2021
745750
# This is actually not needed if mpi4py is installed, and can cause a crash in version 2025+

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